3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate

C13H18NO5P-2 — CID 3782681

IUPAC3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate
SMILESO=C([O-])C(Cc1ccco1)P(=O)([O-])CN1CCCCC1
InChIInChI=1S/C13H20NO5P/c15-13(16)12(9-11-5-4-8-19-11)20(17,18)10-14-6-2-1-3-7-14/h4-5,8,12H,1-3,6-7,9-10H2,(H,15,16)(H,17,18)/p-2
InChIKeyJSZZIJUIFCDBLV-UHFFFAOYSA-L
MW299.26 g/mol
LogP0.02
Rot. Bonds6

About 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate

3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate (PubChem CID 3782681) has the molecular formula C13H18NO5P-2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate.

Molecular Properties

Compound Name3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate
PubChem CID3782681
Molecular FormulaC13H18NO5P-2
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate
SMILESO=C([O-])C(Cc1ccco1)P(=O)([O-])CN1CCCCC1
InChIInChI=1S/C13H20NO5P/c15-13(16)12(9-11-5-4-8-19-11)20(17,18)10-14-6-2-1-3-7-14/h4-5,8,12H,1-3,6-7,9-10H2,(H,15,16)(H,17,18)/p-2
InChIKeyJSZZIJUIFCDBLV-UHFFFAOYSA-L
XLogP0.02
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(furan-2-yl)-2-[hydroxy-[(2-oxoazepan-1-yl)methyl]phosphoryl]propanoate
CID 7367506
(2R)-3-(furan-2-yl)-2-[hydroxy-[(2-oxopyrrolidin-1-yl)methyl]phosphoryl]propanoate
CID 6985209
2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate
CID 3362643
(2R)-3-(furan-2-yl)-2-[hydroxy-[(2-oxopyrrolidin-1-yl)methyl]phosphoryl]propanoic acid
CID 1418161
methyl 2-(azepan-1-ylmethyl)-3-(furan-2-yl)propanoate
CID 117246343
(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
CID 42329415
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473
N-(furan-2-ylmethyl)-3-piperidin-1-ylpropanamide
CID 110688280
2-(furan-2-yl)ethane-1,1-diol
CID 156698008
1-[3-(furan-2-yl)propyl]piperidine
CID 162740839
1-(furan-2-yl)-2-pyrrolidin-1-ylethanol
CID 55212016

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate?
The IUPAC name of 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate (CID 3782681) is 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate.
What is the SMILES notation for 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate?
The canonical SMILES for 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate is O=C([O-])C(Cc1ccco1)P(=O)([O-])CN1CCCCC1.
What is the InChIKey of 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate?
The InChIKey is JSZZIJUIFCDBLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H20NO5P/c15-13(16)12(9-11-5-4-8-19-11)20(17,18)10-14-6-2-1-3-7-14/h4-5,8,12H,1-3,6-7,9-10H2,(H,15,16)(H,17,18)/p-2.
What are the key properties of 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate?
3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate has a molecular weight of 299.26 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate is sourced from PubChem (CID 3782681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).